1-(5-{[benzyl(oxolan-2-ylmethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 463398
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(cn(c(c1)CN(Cc1ccccc1)CC1OCCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN(Cc1ccccc1)CC1CCCO1)C(=O)C
• InChI: InChI=1S/C20H26N2O2/c1-16(23)18-11-19(21(2)13-18)14-22(15-20-9-6-10-24-20)12-17-7-4-3-5-8-17/h3-5,7-8,11,13,20H,6,9-10,12,14-15H2,1-2H3
• InChIKey: IJEIYVBHBMTRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[benzyl(oxolan-2-ylmethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[benzyl(oxolan-2-ylmethyl)amino]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[benzyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.62

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.896878
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2163427
• LogD (pH = 7.4): 2.6565027
• Log P: 2.8389134
• 摩尔折射率: 97.4038 cm^3
• 极化性: 37.513313 Å^3
• 极化表面积: 34.47 Å^2